MMsINC Database Search


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MMsINC code: MMs02373938

Type: Neutral
Formula: C₂₀H₁₆O₂S

SMILES:

s1cc(cc1)C(=O)C(CC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H16O2S/c21-19(16-9-5-2-6-10-16)13-18(15-7-3-1-4-8-15)20(22)17-11-12-23-14-17/h1-12,14,18H,13H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0603 kcal/mol

Physical Properties
Molecular Weight: 320.412 g/mol	logS: -5.02864	SlogP: 4.9876	Reactive groups: 0

Topological Properties
Globularity: 0.134086	Sterimol/B1: 2.52468	Sterimol/B2: 3.50105	Sterimol/B3: 4.84331
Sterimol/B4: 8.14593	Sterimol/L: 15.947

Surface and Volume Properties
Accessible surface: 566.732	Positive charged surface: 263.097	Negative charged surface: 303.635	Volume: 309.875
Hydrophobic surface: 526.288	Hydrophilic surface: 40.444

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.